(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one

C14H11Cl3O6 — CID 51651317

IUPAC(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one
SMILESCOc1c2c(c(OC)c3occc13)O[C@@](O)(C(Cl)(Cl)Cl)CC2=O
InChIInChI=1S/C14H11Cl3O6/c1-20-9-6-3-4-22-10(6)12(21-2)11-8(9)7(18)5-13(19,23-11)14(15,16)17/h3-4,19H,5H2,1-2H3/t13-/m1/s1
InChIKeyQONHLGXPMCLQRD-CYBMUJFWSA-N
MW381.60 g/mol
LogP3.47
Rot. Bonds2

About (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one

(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one (PubChem CID 51651317) has the molecular formula C14H11Cl3O6 and a molecular weight of 381.60 g/mol. Its IUPAC name is (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one.

Molecular Properties

Compound Name(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one
PubChem CID51651317
Molecular FormulaC14H11Cl3O6
Molecular Weight381.60 g/mol
Exact Mass379.96
IUPAC Name(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one
SMILESCOc1c2c(c(OC)c3occc13)O[C@@](O)(C(Cl)(Cl)Cl)CC2=O
InChIInChI=1S/C14H11Cl3O6/c1-20-9-6-3-4-22-10(6)12(21-2)11-8(9)7(18)5-13(19,23-11)14(15,16)17/h3-4,19H,5H2,1-2H3/t13-/m1/s1
InChIKeyQONHLGXPMCLQRD-CYBMUJFWSA-N
XLogP3.47
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one?
The IUPAC name of (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one (CID 51651317) is (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one.
What is the SMILES notation for (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one?
The canonical SMILES for (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one is COc1c2c(c(OC)c3occc13)O[C@@](O)(C(Cl)(Cl)Cl)CC2=O.
What is the InChIKey of (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one?
The InChIKey is QONHLGXPMCLQRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11Cl3O6/c1-20-9-6-3-4-22-10(6)12(21-2)11-8(9)7(18)5-13(19,23-11)14(15,16)17/h3-4,19H,5H2,1-2H3/t13-/m1/s1.
What are the key properties of (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one?
(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one has a molecular weight of 381.60 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one is sourced from PubChem (CID 51651317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).